Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T31406 | Target Info | |||
| Target Name | Hematopoietic cell kinase (HCK) | ||||
| Synonyms | p61Hck; p59Hck; p59-HCK/p60-HCK; Tyrosine-protein kinase HCK; Hemopoietic cell kinase | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | HCK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Quercetin | Ligand Info | |||||
| Structure Description | SRC FAMILY KINASE HCK-QUERCETIN COMPLEX | PDB:2HCK | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
EDIIVVALYD
91 YEAIHHEDLS101 FQKGDQMVVL111 EESGEWWKAR122 SLATRKEGYI132 PSNYVARVDS 142 LETEEWFFKG152 ISRKDAERQL162 LAPGNMLGSF172 MIRDSETTKG182 SYSLSVRDYD 192 PRQGDTVKHY202 KIRTLDNGGF212 YISPRSTFST222 LQELVDHYKK232 GNDGLCQKLS 242 VPCMSSKPQK252 PWEKDAWEIP263 RESLKLEKKL273 GAGQFGEVWM283 ATYNKHTKVA 293 VKTMKPGSMS303 VEAFLAEANV313 MKTLQHDKLV323 KLHAVVTKEP333 IYIITEFMAK 343 GSLLDFLKSD353 EGSKQPLPKL363 IDFSAQIAEG373 MAFIEQRNYI383 HRDLRAANIL 393 VSASLVCKIA403 DFGLARVGAK423 FPIKWTAPEA433 INFGSFTIKS443 DVWSFGILLM 453 EIVTYGRIPY463 PGMSNPEVIR473 ALERGYRMPR483 PENCPEELYN493 IMMRCWKNRP 503 EERPTFEYIQ513 SVLDDFYTAT523 ESQQQQP
|
|||||
|
|
||||||
| Ligand Name: PTC299 | Ligand Info | |||||
| Structure Description | Crystal Structure of HCK in complex with the fluorescent compound SKF86002 | PDB:4LUD | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | Yes | [2] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARLETE 147 EWFFKGISRK157 DAERQLLAPG167 NMLGSFMIRD177 SETTKGSYSL187 SVRDYDPRQG 197 DTVKHYKIRT207 LDGFYISPRS219 TFSTLQELVD229 HYKKGNDGLC239 QKLSVPCMSS 249 KPQKPWEKDA259 WEIPRESLKL269 EKKLGAGQFG279 EVWMATYNKH289 TKVAVKTMKP 299 SVEAFLAEAN312 VMKTLQHDKL322 VKLHAVVTKE332 PIYIITEFMA342 KGSLLDFLKS 352 DEGSKQPLPK362 LIDFSAQIAE372 GMAFIEQRNY382 IHRDLRAANI392 LVSASLVCKI 402 ADFGLARVIP425 IKWTAPEAIN435 FGSFTIKSDV445 WSFGILLMEI455 VTYGRIPYPG 465 MSNPELERGY479 RMPRPENCPE489 ELYNIMMRCW499 KNRPEERPTF509 EYIQSVLDDF 519 YTATESQEEI530 P
|
|||||
|
|
||||||
| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid | PDB:5H0B | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [3] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTLDNGGFY214 ISPRSTFSTL224 QELVDHYKKG234 NDGLCQKLSV 244 PCMSSKPQKP254 WEKDAWEIPR264 ESLKLEKKLG274 AGQFGEVWMA284 TYNKHTKVAV 294 KTMKPGSMSV304 EAFLAEANVM314 KTLQHDKLVK324 LHAVVTKEPI334 YIITEFMAKG 344 SLLDFLKSDE354 GSKQPLPKLI364 DFSAQIAEGM374 AFIEQRNYIH384 RDLRAANILV 394 SASLVCKIAD404 FGLARVIEDN414 EYTAREGAKF424 PIKWTAPEAI434 NFGSFTIKSD 444 VWSFGILLME454 IVTYGRIPYP464 GMSNPEVIRA474 LERGYRMPRP484 ENCPEELYNI 494 MMRCWKNRPE504 ERPTFEYIQS514 VLDDFYTATE524 SQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:156 or .A:176 or .A:177 or .A:178 or .A:179 or .A:180 or .A:186 or .A:202 or .A:203 or .A:204 or .A:525 or .A:526 or .A:528 or .A:529; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: A-641359 | Ligand Info | |||||
| Structure Description | Src family kinase Hck with bound inhibitor A-641359 | PDB:2C0T | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [4] |
| PDB Sequence |
RIIVVALYDY
68 EAIHHEDLSF78 QKGDQMVVLE88 ESGEWWKARS98 LATRKEGYIP108 SNYVARVDSL 118 ETEEWFFKGI128 SRKDAERQLL138 APGNMLGSFM148 IRDSETTKGS158 YSLSVRDYDP 168 RQGDTVKHYK178 IRFYISPRST194 FSTLQELVDH204 YKKGNDGLCQ214 KLSVPCMSSK 224 PQKPWEKDAW234 EIPRESLKLE244 KKLGAGQFGE254 VWMATYNKHT264 KVAVKTMKPG 274 SMSVEAFLAE284 ANVMKTLQHD294 KLVKLHAVVT304 KEPIYIITEF314 MAKGSLLDFL 324 KSDEGSKQPL334 PKLIDFSAQI344 AEGMAFIEQR354 NYIHRDLRAA364 NILVSASLVC 374 KIADFGLARV384 IPIKWTAPEA407 INFGSFTIKS417 DVWSFGILLM427 EIVTYGRIPY 437 PGMSNPEVIR447 ALERGYRMPR457 PENCPEELYN467 IMMRCWKNRP477 EERPTFEYIQ 487 SVLDDFYTAT497 ESQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L3G or .L3G2 or .L3G3 or :3L3G;style chemicals stick;color identity;select .A:247 or .A:248 or .A:255 or .A:267 or .A:268 or .A:269 or .A:281 or .A:284 or .A:285 or .A:288 or .A:297 or .A:299 or .A:310 or .A:311 or .A:312 or .A:313 or .A:314 or .A:315 or .A:316 or .A:318 or .A:319 or .A:322 or .A:367 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU247
3.560
GLY248
4.217
VAL255
3.652
ALA267
3.186
VAL268
3.556
LYS269
3.251
PHE281
3.611
GLU284
4.577
ALA285
3.932
MET288
4.078
VAL297
3.685
LEU299
4.382
ILE310
3.448
ILE311
4.506
|
|||||
| Ligand Name: A-420983 | Ligand Info | |||||
| Structure Description | Src family kinase Hck with bound inhibitor A-420983 | PDB:2C0I | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [4] |
| PDB Sequence |
RIIVVALYDY
68 EAIHHEDLSF78 QKGDQMVVLE88 ESGEWWKARS98 LATRKEGYIP108 SNYVARVDSL 118 ETEEWFFKGI128 SRKDAERQLL138 APGNMLGSFM148 IRDSETTKGS158 YSLSVRDYDP 168 RQGDTVKHYK178 IRTLDNGGFY188 ISPRSTFSTL198 QELVDHYKKG208 NDGLCQKLSV 218 PCMSSKPQKP228 WEKDAWEIPR238 ESLKLEKKLG248 AGQFGEVWMA258 TYNKHTKVAV 268 KTMKPGSMSV278 EAFLAEANVM288 KTLQHDKLVK298 LHAVVTKEPI308 YIITEFMAKG 318 SLLDFLKSDE328 GSKQPLPKLI338 DFSAQIAEGM348 AFIEQRNYIH358 RDLRAANILV 368 SASLVCKIAD378 FGLARVIPIK401 WTAPEAINFG411 SFTIKSDVWS421 FGILLMEIVT 431 YGRIPYPGMS441 NPEVIRALER451 GYRMPRPENC461 PEELYNIMMR471 CWKNRPEERP 481 TFEYIQSVLD491 DFYTATESQE502 EIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L1G or .L1G2 or .L1G3 or :3L1G;style chemicals stick;color identity;select .A:247 or .A:248 or .A:255 or .A:267 or .A:268 or .A:269 or .A:281 or .A:284 or .A:285 or .A:288 or .A:297 or .A:299 or .A:310 or .A:311 or .A:312 or .A:313 or .A:314 or .A:315 or .A:318 or .A:319 or .A:322 or .A:367 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU247
3.634
GLY248
4.284
VAL255
3.776
ALA267
3.143
VAL268
3.864
LYS269
3.410
PHE281
3.684
GLU284
4.368
ALA285
3.919
MET288
3.813
VAL297
3.743
LEU299
4.357
ILE310
3.573
ILE311
4.288
|
|||||
| Ligand Name: Lck inhibitor | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane | PDB:3VRY | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | Yes | [5] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRFYISPRST220 FSTLQELVDH230 YKKGNDGLCQ240 KLSVPCMSSK 250 PQKPWEKDAW260 EIPRESLKLE270 KKLGAGQFGE280 VWMATYNKHT290 KVAVKTMKPG 300 SMSVEAFLAE310 ANVMKTLQHD320 KLVKLHAVVT330 KEPIYIITEF340 MAKGSLLDFL 350 KSDEGSKQPL360 PKLIDFSAQI370 AEGMAFIEQR380 NYIHRDLRAA390 NILVSASLVC 400 KIADFGLARV410 IFPIKWTAPE432 AINFGSFTIK442 SDVWSFGILL452 MEIVTYGRIP 462 YPGMSNPEVI472 RALERGYRMP482 RPENCPEELY492 NIMMRCWKNR502 PEERPTFEYI 512 QSVLDDFYTA522 TESQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B43 or .B432 or .B433 or :3B43;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:294 or .A:295 or .A:314 or .A:323 or .A:325 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:348 or .A:393 or .A:403 or .A:404 or .A:405 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.308
GLY274
3.957
VAL281
3.473
ALA293
3.150
VAL294
4.944
LYS295
3.512
MET314
4.046
VAL323
3.500
LEU325
3.966
ILE336
3.985
THR338
3.126
|
|||||
| Ligand Name: GS-9005 | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | PDB:3VS2 | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | Yes | [5] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTLGFYISP217 RSTFSTLQEL227 VDHYKKGNDG237 LCQKLSVPCM 247 SSKPQKPWEK257 DAWEIPRESL267 KLEKKLGAGQ277 FGEVWMATYN287 KHTKVAVKTM 297 KPGSMSVEAF307 LAEANVMKTL317 QHDKLVKLHA327 VVTKEPIYII337 TEFMAKGSLL 347 DFLKSDEGSK357 QPLPKLIDFS367 AQIAEGMAFI377 EQRNYIHRDL387 RAANILVSAS 397 LVCKIADFGL407 ARVIPIKWTA430 PEAINFGSFT440 IKSDVWSFGI450 LLMEIVTYGR 460 IPYPGMSNPE470 VIRALERGYR480 MPRPENCPEE490 LYNIMMRCWK500 NRPEERPTFE 510 YIQSVLDDFY520 TATESQEEIP531
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VSB or .VSB2 or .VSB3 or :3VSB;style chemicals stick;color identity;select .A:273 or .A:274 or .A:275 or .A:281 or .A:293 or .A:294 or .A:295 or .A:314 or .A:323 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:348 or .A:390 or .A:393 or .A:402 or .A:403 or .A:404 or .A:405 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.881
GLY274
4.058
ALA275
3.802
VAL281
3.498
ALA293
3.110
VAL294
4.991
LYS295
3.673
MET314
4.253
VAL323
3.498
ILE336
3.880
THR338
3.089
GLU339
3.050
|
|||||
| Ligand Name: A-770041 | Ligand Info | |||||
| Structure Description | Src family kinase Hck with bound inhibitor A-770041 | PDB:2C0O | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | Yes | [4] |
| PDB Sequence |
RIIVVALYDY
68 EAIHHEDLSF78 QKGDQMVVLE88 ESGEWWKARS98 LATRKEGYIP108 SNYVARVDSL 118 ETEEWFFKGI128 SRKDAERQLL138 APGNMLGSFM148 IRDSETTKGS158 YSLSVRDYDP 168 RQGDTVKHYK178 IRTLDNGGFY188 ISPRSTFSTL198 QELVDHYKKG208 NDGLCQKLSV 218 PCMSSKPQKP228 WEKDAWEIPR238 ESLKLEKKLG248 AGQFGEVWMA258 TYNKHTKVAV 268 KTMKPGSMSV278 EAFLAEANVM288 KTLQHDKLVK298 LHAVVTKEPI308 YIITEFMAKG 318 SLLDFLKSDE328 GSKQPLPKLI338 DFSAQIAEGM348 AFIEQRNYIH358 RDLRAANILV 368 SASLVCKIAD378 FGLARVIPIK401 WTAPEAINFG411 SFTIKSDVWS421 FGILLMEIVT 431 YGRIPYPGMS441 NPEVIRALER451 GYRMPRPENC461 PEELYNIMMR471 CWKNRPEERP 481 TFEYIQSVLD491 DFYTATESQE502 EIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L2G or .L2G2 or .L2G3 or :3L2G;style chemicals stick;color identity;select .A:247 or .A:248 or .A:255 or .A:267 or .A:268 or .A:269 or .A:281 or .A:284 or .A:285 or .A:288 or .A:297 or .A:299 or .A:310 or .A:311 or .A:312 or .A:313 or .A:314 or .A:315 or .A:318 or .A:319 or .A:322 or .A:367 or .A:377 or .A:378 or .A:379 or .A:380 or .A:381; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU247
3.530
GLY248
4.140
VAL255
3.739
ALA267
3.206
VAL268
3.566
LYS269
3.262
PHE281
3.606
GLU284
4.589
ALA285
3.906
MET288
3.961
VAL297
3.611
LEU299
4.170
ILE310
3.268
ILE311
4.471
|
|||||
| Ligand Name: PP121 | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | PDB:3VS7 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [5] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTLDNGGFY214 ISPRSTFSTL224 QELVDHYKKG234 NDGLCQKLSV 244 PCMSSKPQKP254 WEKDAWEIPR264 ESLKLEKKLG274 AGQFGEVWMA284 TYNKHTKVAV 294 KTMKPGSMSV304 EAFLAEANVM314 KTLQHDKLVK324 LHAVVTKEPI334 YIITEFMAKG 344 SLLDFLKSDE354 GSKQPLPKLI364 DFSAQIAEGM374 AFIEQRNYIH384 RDLRAANILV 394 SASLVCKIAD404 FGLARVPIKW428 TAPEAINFGS438 FTIKSDVWSF448 GILLMEIVTY 458 GRIPYPGMSN468 PEVIRALERG478 YRMPRPENCP488 EELYNIMMRC498 WKNRPEERPT 508 FEYIQSVLDD518 FYTATESQEE529 IP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KS1 or .KS12 or .KS13 or :3KS1;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:295 or .A:323 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:348 or .A:393 or .A:403 or .A:404; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | SRC FAMILY KINASE HCK-AMP-PNP COMPLEX | PDB:1AD5 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
EDIIVVALYD
91 YEAIHHEDLS101 FQKGDQMVVL111 EESGEWWKAR122 SLATRKEGYI132 PSNYVARVDS 142 LETEEWFFKG152 ISRKDAERQL162 LAPGNMLGSF172 MIRDSETTKG182 SYSLSVRDYD 192 PRQGDTVKHY202 KIRTLDNGGF212 YISPRSTFST222 LQELVDHYKK232 GNDGLCQKLS 242 VPCMSSKPQK252 PWEKDAWEIP263 RESLKLEKKL273 GAGQFGEVWM283 ATYNKHTKVA 293 VKTMKPGSMS303 VEAFLAEANV313 MKTLQHDKLV323 KLHAVVTKEP333 IYIITEFMAK 343 GSLLDFLKSD353 EGSKQPLPKL363 IDFSAQIAEG373 MAFIEQRNYI383 HRDLRAANIL 393 VSASLVCKIA403 DFGLARVGAK423 FPIKWTAPEA433 INFGSFTIKS443 DVWSFGILLM 453 EIVTYGRIPY463 PGMSNPEVIR473 ALERGYRMPR483 PENCPEELYN493 IMMRCWKNRP 503 EERPTFEYIQ513 SVLDDFYTAT523 ESQQQQP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:273 or .A:274 or .A:276 or .A:277 or .A:281 or .A:293 or .A:295 or .A:323 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:348 or .A:388 or .A:390 or .A:391 or .A:393 or .A:404; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.296
GLY274
4.285
GLY276
3.016
GLN277
4.710
VAL281
3.595
ALA293
3.666
LYS295
2.923
VAL323
4.412
THR338
2.728
GLU339
3.247
|
|||||
| Ligand Name: GS-9005 | Ligand Info | |||||
| Structure Description | Crystal structure of HCK kinase complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | PDB:5ZJ6 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [6] |
| PDB Sequence |
KPWEKDAWEI
262 PRESLKLEKK272 LGAGQFGEVW282 MATYNKHTKV292 AVKTMKPGSM302 SVEAFLAEAN 312 VMKTLQHDKL322 VKLHAVVTKE332 PIYIITEFMA342 KGSLLDFLKS352 DEGSKQPLPK 362 LIDFSAQIAE372 GMAFIEQRNY382 IHRDLRAANI392 LVSASLVCKI402 ADFGLARVIE 412 DNEYTAREGA422 KFPIKWTAPE432 AINFGSFTIK442 SDVWSFGILL452 MEIVTYGRIP 462 YPGMSNPEVI472 RALERGYRMP482 RPENCPEELY492 NIMMRCWKNR502 PEERPTFEYI 512 QSVLDDFYTA522 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VSE or .VSE2 or .VSE3 or :3VSE;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:295 or .A:314 or .A:323 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:348 or .A:393 or .A:403 or .A:404 or .A:405 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.501
GLY274
4.095
VAL281
3.663
ALA293
3.272
LYS295
3.447
MET314
4.157
VAL323
4.366
ILE336
3.872
THR338
3.055
GLU339
2.937
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2~{s})-2-[[4-[4-Azanyl-5-(4-Phenoxyphenyl)pyrrolo[2,3-D]pyrimidin-7-Yl]cyclohexyl]azaniumyl]-4-Methyl-Pentanoate | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid | PDB:5H0B | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [3] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTLDNGGFY214 ISPRSTFSTL224 QELVDHYKKG234 NDGLCQKLSV 244 PCMSSKPQKP254 WEKDAWEIPR264 ESLKLEKKLG274 AGQFGEVWMA284 TYNKHTKVAV 294 KTMKPGSMSV304 EAFLAEANVM314 KTLQHDKLVK324 LHAVVTKEPI334 YIITEFMAKG 344 SLLDFLKSDE354 GSKQPLPKLI364 DFSAQIAEGM374 AFIEQRNYIH384 RDLRAANILV 394 SASLVCKIAD404 FGLARVIEDN414 EYTAREGAKF424 PIKWTAPEAI434 NFGSFTIKSD 444 VWSFGILLME454 IVTYGRIPYP464 GMSNPEVIRA474 LERGYRMPRP484 ENCPEELYNI 494 MMRCWKNRPE504 ERPTFEYIQS514 VLDDFYTATE524 SQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OOQ or .OOQ2 or .OOQ3 or :3OOQ;style chemicals stick;color identity;select .A:273 or .A:274 or .A:275 or .A:281 or .A:293 or .A:295 or .A:314 or .A:323 or .A:325 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:348 or .A:390 or .A:393 or .A:403 or .A:404 or .A:405 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.346
GLY274
3.390
ALA275
3.215
VAL281
3.744
ALA293
3.109
LYS295
3.649
MET314
3.917
VAL323
3.629
LEU325
3.709
ILE336
3.840
THR338
3.008
GLU339
2.927
|
|||||
| Ligand Name: (2~{s})-2-[[4-[4-Azanyl-5-(4-Phenoxyphenyl)pyrrolo[2,3-D]pyrimidin-7-Yl]cyclohexyl]amino]-~{n},~{n},4-Trimethyl-Pentanamide | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,N,4-trimethylpentanamide | PDB:5H0H | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [3] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTLDNGGFY214 ISPRSTFSTL224 QELVDHYKKG234 NDGLCQKLSV 244 PCMSSKPQKP254 WEKDAWEIPR264 ESLKLEKKLG274 AGQFGEVWMA284 TYNKHTKVAV 294 KTMKPGSMSV304 EAFLAEANVM314 KTLQHDKLVK324 LHAVVTKEPI334 YIITEFMAKG 344 SLLDFLKSDE354 GSKQPLPKLI364 DFSAQIAEGM374 AFIEQRNYIH384 RDLRAANILV 394 SASLVCKIAD404 FGLARVIEDN414 EYTAREGAKF424 PIKWTAPEAI434 NFGSFTIKSD 444 VWSFGILLME454 IVTYGRIPYP464 GMSNPEVIRA474 LERGYRMPRP484 ENCPEELYNI 494 MMRCWKNRPE504 ERPTFEYIQS514 VLDDFYTATE524 SQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OOV or .OOV2 or .OOV3 or :3OOV;style chemicals stick;color identity;select .A:273 or .A:274 or .A:275 or .A:276 or .A:281 or .A:293 or .A:295 or .A:314 or .A:323 or .A:325 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:348 or .A:390 or .A:393 or .A:403 or .A:404 or .A:405 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.512
GLY274
4.025
ALA275
3.195
GLY276
4.797
VAL281
3.741
ALA293
3.130
LYS295
3.668
MET314
3.900
VAL323
3.670
LEU325
3.601
ILE336
3.759
THR338
3.097
|
|||||
| Ligand Name: (2~{s})-2-[[4-[4-Azanyl-5-(4-Phenoxyphenyl)pyrrolo[2,3-D]pyrimidin-7-Yl]cyclohexyl]amino]-~{n},4-Dimethyl-Pentanamide | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide | PDB:5H0G | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [3] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTLDNGGFY214 ISPRSTFSTL224 QELVDHYKKG234 NDGLCQKLSV 244 PCMSSKPQKP254 WEKDAWEIPR264 ESLKLEKKLG274 AGQFGEVWMA284 TYNKHTKVAV 294 KTMKPGSMSV304 EAFLAEANVM314 KTLQHDKLVK324 LHAVVTKEPI334 YIITEFMAKG 344 SLLDFLKSDE354 GSKQPLPKLI364 DFSAQIAEGM374 AFIEQRNYIH384 RDLRAANILV 394 SASLVCKIAD404 FGLARVIEDN414 EYTAREGAKF424 PIKWTAPEAI434 NFGSFTIKSD 444 VWSFGILLME454 IVTYGRIPYP464 GMSNPEVIRA474 LERGYRMPRP484 ENCPEELYNI 494 MMRCWKNRPE504 ERPTFEYIQS514 VLDDFYTATE524 SQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OOU or .OOU2 or .OOU3 or :3OOU;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:295 or .A:314 or .A:323 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:347 or .A:348 or .A:390 or .A:393 or .A:403 or .A:404 or .A:405 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.579
GLY274
4.001
VAL281
3.606
ALA293
3.215
LYS295
3.545
MET314
4.003
VAL323
3.442
ILE336
3.727
THR338
3.043
GLU339
2.987
PHE340
3.860
|
|||||
| Ligand Name: Ethyl (2~{s})-2-[[4-[4-Azanyl-5-(4-Phenoxyphenyl)pyrrolo[2,3-D]pyrimidin-7-Yl]cyclohexyl]amino]-4-Methyl-Pentanoate | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-ethyl2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoate | PDB:5H09 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [3] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTLDNGGFY214 ISPRSTFSTL224 QELVDHYKKG234 NDGLCQKLSV 244 PCMSSKPQKP254 WEKDAWEIPR264 ESLKLEKKLG274 AGQFGEVWMA284 TYNKHTKVAV 294 KTMKPGSMSV304 EAFLAEANVM314 KTLQHDKLVK324 LHAVVTKEPI334 YIITEFMAKG 344 SLLDFLKSDE354 GSKQPLPKLI364 DFSAQIAEGM374 AFIEQRNYIH384 RDLRAANILV 394 SASLVCKIAD404 FGLARVIEDN414 EYTAREGAKF424 PIKWTAPEAI434 NFGSFTIKSD 444 VWSFGILLME454 IVTYGRIPYP464 GMSNPEVIRA474 LERGYRMPRP484 ENCPEELYNI 494 MMRCWKNRPE504 ERPTFEYIQS514 VLDDFYTATE524 SQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OOO or .OOO2 or .OOO3 or :3OOO;style chemicals stick;color identity;select .A:273 or .A:274 or .A:275 or .A:276 or .A:281 or .A:293 or .A:295 or .A:314 or .A:323 or .A:325 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:348 or .A:390 or .A:393 or .A:403 or .A:404 or .A:405 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.301
GLY274
3.116
ALA275
3.391
GLY276
4.891
VAL281
3.677
ALA293
3.127
LYS295
3.535
MET314
3.926
VAL323
3.557
LEU325
3.475
ILE336
3.773
THR338
3.055
|
|||||
| Ligand Name: 1-(tert-Butyl)-3-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HCK IN COMPLEX WITH A SRC FAMILY-SELECTIVE TYROSINE KINASE INHIBITOR | PDB:1QCF | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [7] |
| PDB Sequence |
SGIRIIVVAL
89 YDYEAIHHED99 LSFQKGDQMV109 VLEESGEWWK120 ARSLATRKEG130 YIPSNYVARV 140 DSLETEEWFF150 KGISRKDAER160 QLLAPGNMLG170 SFMIRDSETT180 KGSYSLSVRD 190 YDPRQGDTVK200 HYKIRTLDNG210 GFYISPRSTF220 STLQELVDHY230 KKGNDGLCQK 240 LSVPCMSSKP250 QKPWEKDAWE261 IPRESLKLEK271 KLGAGQFGEV281 WMATYNKHTK 291 VAVKTMKPGS301 MSVEAFLAEA311 NVMKTLQHDK321 LVKLHAVVTK331 EPIYIITEFM 341 AKGSLLDFLK351 SDEGSKQPLP361 KLIDFSAQIA371 EGMAFIEQRN381 YIHRDLRAAN 391 ILVSASLVCK401 IADFGLARVI411 EDNEYTAREG421 AKFPIKWTAP431 EAINFGSFTI 441 KSDVWSFGIL451 LMEIVTYGRI461 PYPGMSNPEV471 IRALERGYRM481 PRPENCPEEL 491 YNIMMRCWKN501 RPEERPTFEY511 IQSVLDDFYT521 ATESQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PP1 or .PP12 or .PP13 or :3PP1;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:295 or .A:323 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:348 or .A:393 or .A:403 or .A:404; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{s})-2-[[4-[4-Azanyl-5-(4-Phenoxyphenyl)pyrrolo[2,3-D]pyrimidin-7-Yl]cyclohexyl]amino]-4-Methyl-Pentanamide | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanamide | PDB:5H0E | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [3] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTLDNGGFY214 ISPRSTFSTL224 QELVDHYKKG234 NDGLCQKLSV 244 PCMSSKPQKP254 WEKDAWEIPR264 ESLKLEKKLG274 AGQFGEVWMA284 TYNKHTKVAV 294 KTMKPGSMSV304 EAFLAEANVM314 KTLQHDKLVK324 LHAVVTKEPI334 YIITEFMAKG 344 SLLDFLKSDE354 GSKQPLPKLI364 DFSAQIAEGM374 AFIEQRNYIH384 RDLRAANILV 394 SASLVCKIAD404 FGLARVIEDN414 EYTAREGAKF424 PIKWTAPEAI434 NFGSFTIKSD 444 VWSFGILLME454 IVTYGRIPYP464 GMSNPEVIRA474 LERGYRMPRP484 ENCPEELYNI 494 MMRCWKNRPE504 ERPTFEYIQS514 VLDDFYTATE524 SQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OOS or .OOS2 or .OOS3 or :3OOS;style chemicals stick;color identity;select .A:273 or .A:274 or .A:275 or .A:281 or .A:293 or .A:295 or .A:314 or .A:323 or .A:325 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:342 or .A:344 or .A:345 or .A:348 or .A:390 or .A:393 or .A:403 or .A:404 or .A:405 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.340
GLY274
4.197
ALA275
4.086
VAL281
3.715
ALA293
3.180
LYS295
3.523
MET314
3.936
VAL323
3.515
LEU325
3.529
ILE336
3.920
THR338
3.203
GLU339
2.946
|
|||||
| Ligand Name: 1-[4-(4-Amino-7-Cyclopentyl-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl)phenyl]-3-Benzylurea | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea | PDB:3VRZ | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | Yes | [5] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTGFYISPR218 STFSTLQELV228 DHYKKGNDGL238 CQKLSVPCMS 248 SKPQKPWEKD258 AWEIPRESLK268 LEKKLGAGQF278 GEVWMATYNK288 HTKVAVKTMK 298 PGSMSVEAFL308 AEANVMKTLQ318 HDKLVKLHAV328 VTKEPIYIIT338 EFMAKGSLLD 348 FLKSDEGSKQ358 PLPKLIDFSA368 QIAEGMAFIE378 QRNYIHRDLR388 AANILVSASL 398 VCKIADFGLA408 RVIPIKWTAP431 EAINFGSFTI441 KSDVWSFGIL451 LMEIVTYGRI 461 PYPGMSNPEV471 IRALERGYRM481 PRPENCPEEL491 YNIMMRCWKN501 RPEERPTFEY 511 IQSVLDDFYT521 ATESQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VRZ or .VRZ2 or .VRZ3 or :3VRZ;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:295 or .A:307 or .A:310 or .A:311 or .A:314 or .A:323 or .A:325 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:342 or .A:344 or .A:345 or .A:348 or .A:393 or .A:403 or .A:404 or .A:405 or .A:406 or .A:407 or .A:410; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.691
GLY274
3.979
VAL281
3.503
ALA293
3.317
LYS295
3.731
PHE307
3.470
GLU310
4.875
ALA311
4.511
MET314
3.631
VAL323
4.440
LEU325
3.732
ILE336
3.993
THR338
3.063
GLU339
3.056
|
|||||
| Ligand Name: Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]-2-Methoxyphenyl}carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate | PDB:3VS6 | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | Yes | [5] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTLDNGGFY214 ISPRSTFSTL224 QELVDHYKKG234 NDGLCQKLSV 244 PCMSSKPQKP254 WEKDAWEIPR264 ESLKLEKKLG274 AGQFGEVWMA284 TYNKHTKVAV 294 KTMKPGSMSV304 EAFLAEANVM314 KTLQHDKLVK324 LHAVVTKEPI334 YIITEFMAKG 344 SLLDFLKSDE354 GSKQPLPKLI364 DFSAQIAEGM374 AFIEQRNYIH384 RDLRAANILV 394 SASLVCKIAD404 FGLARVIFPI426 KWTAPEAINF436 GSFTIKSDVW446 SFGILLMEIV 456 TYGRIPYPGM466 SNPEVIRALE476 RGYRMPRPEN486 CPEELYNIMM496 RCWKNRPEER 506 PTFEYIQSVL516 DDFYTATESQ526 EEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VSH or .VSH2 or .VSH3 or :3VSH;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:294 or .A:295 or .A:314 or .A:323 or .A:325 or .A:336 or .A:337 or .A:338 or .A:339 or .A:340 or .A:341 or .A:342 or .A:344 or .A:345 or .A:393 or .A:403 or .A:404 or .A:405 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.711
GLY274
4.412
VAL281
3.595
ALA293
3.123
VAL294
3.693
LYS295
3.382
MET314
3.813
VAL323
3.903
LEU325
4.150
ILE336
3.302
ILE337
4.486
THR338
3.023
|
|||||
| Ligand Name: 1-[4-(4-Amino-7-Cyclopentyl-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl)phenyl]-3-Phenylurea | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea | PDB:3VS1 | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | Yes | [5] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRSPRSTFST223 LQELVDHYKK233 GNDGLCQKLS243 VPCMSSKPQK 253 PWEKDAWEIP263 RESLKLEKKL273 GAGQFGEVWM283 ATYNKHTKVA293 VKTMKPGSMS 303 VEAFLAEANV313 MKTLQHDKLV323 KLHAVVTKEP333 IYIITEFMAK343 GSLLDFLKSD 353 EGSKQPLPKL363 IDFSAQIAEG373 MAFIEQRNYI383 HRDLRAANIL393 VSASLVCKIA 403 DFGLARVIPI426 KWTAPEAINF436 GSFTIKSDVW446 SFGILLMEIV456 TYGRIPYPGM 466 SNPEVIRALE476 RGYRMPRPEN486 CPEELYNIMM496 RCWKNRPEER506 PTFEYIQSVL 516 DDFYTATESQ526 EEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VSA or .VSA2 or .VSA3 or :3VSA;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:295 or .A:297 or .A:307 or .A:311 or .A:314 or .A:323 or .A:325 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:342 or .A:344 or .A:345 or .A:348 or .A:393 or .A:403 or .A:404 or .A:406 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.627
GLY274
4.065
VAL281
3.479
ALA293
3.272
LYS295
3.724
MET297
4.538
PHE307
4.351
ALA311
3.982
MET314
4.240
VAL323
4.373
LEU325
3.453
ILE336
3.383
THR338
3.078
|
|||||
| Ligand Name: 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | PDB:3VS4 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [5] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRFYISPRST220 FSTLQELVDH230 YKKGNDGLCQ240 KLSVPCMSSK 250 PQKPWEKDAW260 EIPRESLKLE270 KKLGAGQFGE280 VWMATYNKHT290 KVAVKTMKPG 300 SMSVEAFLAE310 ANVMKTLQHD320 KLVKLHAVVT330 KEPIYIITEF340 MAKGSLLDFL 350 KSDEGSKQPL360 PKLIDFSAQI370 AEGMAFIEQR380 NYIHRDLRAA390 NILVSASLVC 400 KIADFGLARV410 IEFPIKWTAP431 EAINFGSFTI441 KSDVWSFGIL451 LMEIVTYGRI 461 PYPGMSNPEV471 IRALERGYRM481 PRPENCPEEL491 YNIMMRCWKN501 RPEERPTFEY 511 IQSVLDDFYT521 ATESQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VSF or .VSF2 or .VSF3 or :3VSF;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:294 or .A:295 or .A:314 or .A:323 or .A:325 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:344 or .A:345 or .A:348 or .A:390 or .A:393 or .A:403 or .A:404 or .A:405 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.847
GLY274
4.221
VAL281
3.593
ALA293
3.115
VAL294
4.943
LYS295
3.533
MET314
4.312
VAL323
3.594
LEU325
3.803
ILE336
3.981
THR338
2.821
GLU339
3.157
|
|||||
| Ligand Name: 7-(1-Methylpiperidin-4-Yl)-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | PDB:3VS5 | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | Yes | [5] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRTGFYISPR218 STFSTLQELV228 DHYKKGNDGL238 CQKLSVPCMS 248 SKPQKPWEKD258 AWEIPRESLK268 LEKKLGAGQF278 GEVWMATYNK288 HTKVAVKTMK 298 PGSMSVEAFL308 AEANVMKTLQ318 HDKLVKLHAV328 VTKEPIYIIT338 EFMAKGSLLD 348 FLKSDEGSKQ358 PLPKLIDFSA368 QIAEGMAFIE378 QRNYIHRDLR388 AANILVSASL 398 VCKIADFGLA408 RVIPIKWTAP431 EAINFGSFTI441 KSDVWSFGIL451 LMEIVTYGRI 461 PYPGMSNPEV471 IRALERGYRM481 PRPENCPEEL491 YNIMMRCWKN501 RPEERPTFEY 511 IQSVLDDFYT521 ATESQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VSG or .VSG2 or .VSG3 or :3VSG;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:295 or .A:314 or .A:323 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:342 or .A:344 or .A:345 or .A:348 or .A:390 or .A:393 or .A:402 or .A:403 or .A:404 or .A:405 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.640
GLY274
3.982
VAL281
3.657
ALA293
3.210
LYS295
3.810
MET314
4.043
VAL323
3.350
ILE336
3.813
THR338
3.201
GLU339
3.051
PHE340
3.783
MET341
2.878
|
|||||
| Ligand Name: N-[4-(4-Amino-7-Cyclopentyl-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl)phenyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]benzamide | PDB:3VS0 | ||||
| Method | X-ray diffraction | Resolution | 2.93 Å | Mutation | Yes | [5] |
| PDB Sequence |
RIIVVALYDY
94 EAIHHEDLSF104 QKGDQMVVLE114 ESGEWWKARS124 LATRKEGYIP134 SNYVARVDSL 144 ETEEWFFKGI154 SRKDAERQLL164 APGNMLGSFM174 IRDSETTKGS184 YSLSVRDYDP 194 RQGDTVKHYK204 IRGFYISPRS219 TFSTLQELVD229 HYKKGNDGLC239 QKLSVPCMSS 249 KPQKPWEKDA259 WEIPRESLKL269 EKKLGAGQFG279 EVWMATYNKH289 TKVAVKTMKP 299 GSMSVEAFLA309 EANVMKTLQH319 DKLVKLHAVV329 TKEPIYIITE339 FMAKGSLLDF 349 LKSDEGSKQP359 LPKLIDFSAQ369 IAEGMAFIEQ379 RNYIHRDLRA389 ANILVSASLV 399 CKIADFGLAR409 VIPIKWTAPE432 AINFGSFTIK442 SDVWSFGILL452 MEIVTYGRIP 462 YPGMSNPEVI472 RALERGYRMP482 RPENCPEELY492 NIMMRCWKNR502 PEERPTFEYI 512 QSVLDDFYTA522 TESQEEIP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VS0 or .VS02 or .VS03 or :3VS0;style chemicals stick;color identity;select .A:273 or .A:274 or .A:281 or .A:293 or .A:295 or .A:307 or .A:314 or .A:323 or .A:325 or .A:336 or .A:338 or .A:339 or .A:340 or .A:341 or .A:342 or .A:344 or .A:345 or .A:348 or .A:393 or .A:403 or .A:404 or .A:405 or .A:406 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU273
3.487
GLY274
4.011
VAL281
3.530
ALA293
3.247
LYS295
3.444
PHE307
4.508
MET314
4.670
VAL323
3.387
LEU325
3.987
ILE336
4.056
THR338
2.944
GLU339
3.077
|
|||||
| Ligand Name: 3-{[2-(1H-Benzimidazol-1-YL)-6-{[2-(diethylamino)ethyl]amino}pyrimidin-4-YL]amino}-4-methylphenol | Ligand Info | |||||
| Structure Description | Hck Kinase in Complex with Lck targetted Inhibitor PG-1009247 | PDB:2HK5 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| PDB Sequence |
AQKPWEKDAW
238 EIPRESLKLE248 KKLGAGQFGE258 VWMATYNKHT268 KVAVKTMKPG278 SMSVEAFLAE 288 ANVMKTLQHD298 KLVKLHAVVT308 KEPIYIITEF318 MAKGSLLDFL328 KSDEGSKQPL 338 PKLIDFSAQI348 AEGMAFIEQR358 NYIHRDLRAA368 NILVSASLVC378 KIADFGLARV 388 IEDNEYTARE398 GAKFPIKWTA408 PEAINFGSFT418 IKSDVWSFGI428 LLMEIVTYGR 438 IPYPGMSNPE448 VIRALERGYR458 MPRPENCPEE468 LYNIMMRCWK478 NRPEERPTFE 488 YIQSVLDDF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1BM or .1BM2 or .1BM3 or :31BM;style chemicals stick;color identity;select .A:251 or .A:259 or .A:271 or .A:272 or .A:273 or .A:288 or .A:292 or .A:301 or .A:314 or .A:315 or .A:316 or .A:317 or .A:318 or .A:319 or .A:320 or .A:321 or .A:322 or .A:323 or .A:368 or .A:369 or .A:370 or .A:371 or .A:381 or .A:382 or .A:383; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU251
3.793
VAL259
3.722
ALA271
3.634
VAL272
4.207
LYS273
3.506
GLU288
2.707
MET292
3.852
VAL301
4.401
ILE314
3.393
ILE315
4.737
THR316
3.069
GLU317
4.270
PHE318
3.619
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of the Src family tyrosine kinase Hck. Nature. 1997 Feb 13;385(6617):602-9. | ||||
| REF 2 | Kinase crystal identification and ATP-competitive inhibitor screening using the fluorescent ligand SKF86002. Acta Crystallogr D Biol Crystallogr. 2014 Feb;70(Pt 2):392-404. | ||||
| REF 3 | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen. Bioorg Med Chem. 2017 Aug 15;25(16):4259-4264. | ||||
| REF 4 | Discovery of A-770041, a src-family selective orally active lck inhibitor that prevents organ allograft rejection. Bioorg Med Chem Lett. 2006 Jan 1;16(1):118-22. | ||||
| REF 5 | A pyrrolo-pyrimidine derivative targets human primary AML stem cells in vivo. Sci Transl Med. 2013 Apr 17;5(181):181ra52. | ||||
| REF 6 | Phosphorylated and non-phosphorylated HCK kinase domains produced by cell-free protein expression. Protein Expr Purif. 2018 Oct;150:92-99. | ||||
| REF 7 | Crystal structure of Hck in complex with a Src family-selective tyrosine kinase inhibitor. Mol Cell. 1999 May;3(5):639-48. | ||||
| REF 8 | The development of 2-benzimidazole substituted pyrimidine based inhibitors of lymphocyte specific kinase (Lck). Bioorg Med Chem Lett. 2006 Dec 1;16(23):5973-7. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.